2,4,6-tris(6-pyridin-2-yl-2-pyridinyl)pyrimidine

C34H22N8 — CID 58090443

IUPAC2,4,6-tris(6-pyridin-2-yl-2-pyridinyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccn5)n4)nc(-c4cccc(-c5ccccn5)n4)n3)n2)nc1
InChIInChI=1S/C34H22N8/c1-4-19-35-23(10-1)26-13-7-16-29(38-26)32-22-33(30-17-8-14-27(39-30)24-11-2-5-20-36-24)42-34(41-32)31-18-9-15-28(40-31)25-12-3-6-21-37-25/h1-22H
InChIKeyJAQYTVZKFOINQR-UHFFFAOYSA-N
MW542.61 g/mol
LogP6.85
Rot. Bonds6

About 2,4,6-tris(6-pyridin-2-yl-2-pyridinyl)pyrimidine

2,4,6-tris(6-pyridin-2-yl-2-pyridinyl)pyrimidine (PubChem CID 58090443) has the molecular formula C34H22N8 and a molecular weight of 542.61 g/mol. Its IUPAC name is 2,4,6-tris(6-pyridin-2-yl-2-pyridinyl)pyrimidine.

Molecular Properties

Compound Name2,4,6-tris(6-pyridin-2-yl-2-pyridinyl)pyrimidine
PubChem CID58090443
Molecular FormulaC34H22N8
Molecular Weight542.61 g/mol
Exact Mass542.20
IUPAC Name2,4,6-tris(6-pyridin-2-yl-2-pyridinyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccn5)n4)nc(-c4cccc(-c5ccccn5)n4)n3)n2)nc1
InChIInChI=1S/C34H22N8/c1-4-19-35-23(10-1)26-13-7-16-29(38-26)32-22-33(30-17-8-14-27(39-30)24-11-2-5-20-36-24)42-34(41-32)31-18-9-15-28(40-31)25-12-3-6-21-37-25/h1-22H
InChIKeyJAQYTVZKFOINQR-UHFFFAOYSA-N
XLogP6.85
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(6-pyridin-2-yl-2-pyridinyl)pyrimidine?
The IUPAC name of 2,4,6-tris(6-pyridin-2-yl-2-pyridinyl)pyrimidine (CID 58090443) is 2,4,6-tris(6-pyridin-2-yl-2-pyridinyl)pyrimidine.
What is the SMILES notation for 2,4,6-tris(6-pyridin-2-yl-2-pyridinyl)pyrimidine?
The canonical SMILES for 2,4,6-tris(6-pyridin-2-yl-2-pyridinyl)pyrimidine is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccn5)n4)nc(-c4cccc(-c5ccccn5)n4)n3)n2)nc1.
What is the InChIKey of 2,4,6-tris(6-pyridin-2-yl-2-pyridinyl)pyrimidine?
The InChIKey is JAQYTVZKFOINQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N8/c1-4-19-35-23(10-1)26-13-7-16-29(38-26)32-22-33(30-17-8-14-27(39-30)24-11-2-5-20-36-24)42-34(41-32)31-18-9-15-28(40-31)25-12-3-6-21-37-25/h1-22H.
What are the key properties of 2,4,6-tris(6-pyridin-2-yl-2-pyridinyl)pyrimidine?
2,4,6-tris(6-pyridin-2-yl-2-pyridinyl)pyrimidine has a molecular weight of 542.61 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(6-pyridin-2-yl-2-pyridinyl)pyrimidine is sourced from PubChem (CID 58090443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).